CID 23724536

Mycinomycin iii

Structural Information

Molecular Formula
C36H59NO11
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)OC
InChI
InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1
InChIKey
FPIDCOOKEJFXFI-WKUFBULYSA-N
Compound name
(3E,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

681.4088 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.41608 268.0
[M+Na]+ 704.39802 267.7
[M-H]- 680.40152 274.8
[M+NH4]+ 699.44262 259.4
[M+K]+ 720.37196 271.7
[M+H-H2O]+ 664.40606 262.7
[M+HCOO]- 726.40700 269.0
[M+CH3COO]- 740.42265 279.1
[M+Na-2H]- 702.38347 309.9
[M]+ 681.40825 268.0
[M]- 681.40935 268.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe